(4aR,6aS,6aR,6bR,8aR,9S,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

C40H64O12 — CID 162881977

About (4aR,6aS,6aR,6bR,8aR,9S,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

(4aR,6aS,6aR,6bR,8aR,9S,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 162881977) has the molecular formula C40H64O12 and a molecular weight of 736.94 g/mol. Its IUPAC name is (4aR,6aS,6aR,6bR,8aR,9S,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aR,6aS,6aR,6bR,8aR,9S,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 162881977
• Molecular Formula: C40H64O12
• Molecular Weight: 736.94 g/mol
• Exact Mass: 736.44
• IUPAC Name: (4aR,6aS,6aR,6bR,8aR,9S,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES: C[C@@H]1O[C@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@H]4CC=C4[C@H]5CC[C@@]5(C(=O)O)CCC(C)(C)C[C@@H]45)[C@@]3(C)CO)OC[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C40H64O12/c1-20-28(43)30(45)31(46)33(50-20)52-32-29(44)24(42)18-49-34(32)51-27-11-13-38(5)25-8-7-21-22(37(25,4)12-10-26(38)39(27,6)19-41)9-14-40(35(47)48)16-15-36(2,3)17-23(21)40/h7,20,22-34,41-46H,8-19H2,1-6H3,(H,47,48)/t20-,22+,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,34-,37-,38+,39+,40+/m0/s1
• InChIKey: CHJQTNXEPROGGR-UVAYLWAZSA-N
• XLogP: 3.13
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.94
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,6aS,6aR,6bR,8aR,9S,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of (4aR,6aS,6aR,6bR,8aR,9S,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 162881977) is (4aR,6aS,6aR,6bR,8aR,9S,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

What is the SMILES notation for (4aR,6aS,6aR,6bR,8aR,9S,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The canonical SMILES for (4aR,6aS,6aR,6bR,8aR,9S,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is C[C@@H]1O[C@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@H]4CC=C4[C@H]5CC[C@@]5(C(=O)O)CCC(C)(C)C[C@@H]45)[C@@]3(C)CO)OC[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (4aR,6aS,6aR,6bR,8aR,9S,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The InChIKey is CHJQTNXEPROGGR-UVAYLWAZSA-N. The full InChI is InChI=1S/C40H64O12/c1-20-28(43)30(45)31(46)33(50-20)52-32-29(44)24(42)18-49-34(32)51-27-11-13-38(5)25-8-7-21-22(37(25,4)12-10-26(38)39(27,6)19-41)9-14-40(35(47)48)16-15-36(2,3)17-23(21)40/h7,20,22-34,41-46H,8-19H2,1-6H3,(H,47,48)/t20-,22+,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,34-,37-,38+,39+,40+/m0/s1.

What are the key properties of (4aR,6aS,6aR,6bR,8aR,9S,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

(4aR,6aS,6aR,6bR,8aR,9S,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 736.94 g/mol, XLogP of 3.13, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aS,6aR,6bR,8aR,9S,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 162881977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).